Research Interests

Bioorganic

Catalysis based on the fundamentals of natural enzymes and proteins is the new frontier of green and efficient synthesis. Enzymatic acceleration ranges from 105 in Cyclophilin to 1017 in Orotidine monophosphate decarboxylases ("A proficient enzyme." Science1995, 267, 90-93) The dramatic miniaturization of nature's enzymes into catalytic peptides is a significant achievement in modern synthetic chemistry and biology. Structural preorganization in the transition states is critical for imbuing reactivity and selectivity ("Asymmetric Catalysis Mediated by Synthetic Peptides." Chem. Rev. 2007, 107, 5759-5812). However, these factors are poorly understood for peptide catalysis due to the large size, conformational flexibility and weakness of the interactions responsible for preorganization and transition state stabilization. By quantifying these factors using our strategies and tools, we will begin to create theories that govern the selectivities of these reactions and eventually contribute to the rational design of peptide catalysts.

Materials

Our group participates in materials science research as part of the Center for Sustainable Materials Chemistry (CSMC). Our group contributes computational and theoretical expertise to the CSMC research mission, providing a fundamental understanding of aqueous metal hydroxide clusters and translating these discoveries to guide experimental efforts by research groups within the CSMC and beyond. While research in the PHYC group is computational, the ultimate goal is the complete understanding of these metal hydroxide clusters such that computations are no longer necessary to predict experimental outcomes or properties of these clusters.

Organic

Our group seeks to apply state-of-the-art computational tools towards the efficient elucidation of mechanisms and factors that control the reactivity and selectivity of complex modern synthetic organic reactions. Unprecedented growth in new computational technologies and theories has made a vast spectrum of synthetic reactions amenable to computational analyses. The ultimate achievement is the complete understanding of the structural and energetic factors responsible for reactivity and selectivity. Our group and others have demonstrated that this is already reality. The same success is rare for chemical transformations where the structures are large, significant conformational flexibility is present, and/or the interactions responsible for the reactivity and selectivity are largely non-covalent and/or weak. Computational analysis of complex synthetic reactions often train significantly behind experiments, while some are simply intractable. We address these challenges by harnessing software and hardware already in existence as well as developing our own.